CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178050 (94226)

Formula C₁₇H₂₄O₁₁

MW 404.37

InChIKey PRZVXHGUJJPSME-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 52

Number_Heavy_Atoms 28

Number_Rings 3

Number_Bonds 54

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 9

ONatoms 11

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 11

Lipinski_Violations 1

XLogP3 0

XLogP -2.85

logP -2.8277

PSA 172.21

MR 87.604

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -448.26546

PM7_Total_Energy_ev -5660.0402

PM7_Electronic_Energy_ev -46590.03253

PM7_Dipole_Debye 3.0123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.912

PM7_LUMO_Energy_ev -0.389

PM7_COSMO_Area_square_ang 369.64

PM7_COSMO_Volue_cubic_ang 443.72

PM7_Electron_Affinity_ev 0.389

PM7_Ionization_Energy_ev 9.912

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -5.1505

PM7_Electronigativity_ev 5.1505

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 2.7856400556547305

OPENEYE_Name methyl (1~{S},4~{a}~{R},7~{S},7~{a}~{R})-4~{a}-hydroxy-7-methyl-5-oxo-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,6,7,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate

SMILES C1=C(C2(C(=O)CC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)O)C(=O)OC

Canonical_SMILES OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI 1/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3

InChI_3D 1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1

AuxInfo 1/0/N:15,16,5,17,1,7,2,11,3,6,9,8,10,4,12,13,14,26,18,23,22,24,19,25,27,20,21,28/rA:52cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;;s5s6;;s8;s8;s9;s6;s10;s2s3s6;s7;;s11;d3;d4;s1s12;s11s13;s8;s9;s10;s14;s17;s4s16;s12s13;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;2.6938,-.3126,0;.867,-2.2479,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.736,-.0013,0;2.2871,2.2304,0;1.7322,-3.7484,0;2.1644,4.264,0;3.0028,-1.2637,0;.0007,-2.7474,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.9154,-1.7421,0;3.1509,4.1,0;1.7328,-2.7484,0;.2237,2.2785,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2322,-3.7487,0;1.2322,-3.7481,0;1.7319,-4.2484,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;2.3718,-1.9464,0;3.4685,4.4861,0;

Duplicates ChEBI178050

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.sdf

Formula	C₁₇H₂₄O₁₁
MW	404.37
InChIKey	PRZVXHGUJJPSME-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	52
Number_Heavy_Atoms	28
Number_Rings	3
Number_Bonds	54
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	9
ONatoms	11
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	11
Lipinski_Violations	1
XLogP3	0
XLogP	-2.85
logP	-2.8277
PSA	172.21
MR	87.604
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-448.26546
PM7_Total_Energy_ev	-5660.0402
PM7_Electronic_Energy_ev	-46590.03253
PM7_Dipole_Debye	3.0123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.912
PM7_LUMO_Energy_ev	-0.389
PM7_COSMO_Area_square_ang	369.64
PM7_COSMO_Volue_cubic_ang	443.72
PM7_Electron_Affinity_ev	0.389
PM7_Ionization_Energy_ev	9.912
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-5.1505
PM7_Electronigativity_ev	5.1505
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	2.7856400556547305
OPENEYE_Name	methyl (1~{S},4~{a}~{R},7~{S},7~{a}~{R})-4~{a}-hydroxy-7-methyl-5-oxo-1-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,6,7,7~{a}-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILES	C1=C(C2(C(=O)CC(C2C(O1)OC3C(C(C(C(O3)CO)O)O)O)C)O)C(=O)OC
Canonical_SMILES	OC[C@H]1O[C@@H](O[C@@H]2OC=C([C@@]3([C@H]2[C@@H](C)CC3=O)O)C(=O)OC)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3
InChI_3D	1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
AuxInfo	1/0/N:15,16,5,17,1,7,2,11,3,6,9,8,10,4,12,13,14,26,18,23,22,24,19,25,27,20,21,28/rA:52cCCCCCCCCCCCCCCCCCOOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s2;s3;;s5s6;;s8;s8;s9;s6;s10;s2s3s6;s7;;s11;d3;d4;s1s12;s11s13;s8;s9;s10;s14;s17;s4s16;s12s13;s1;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s15;s15;s15;s16;s16;s16;s17;s17;s22;s23;s24;s25;s26;/rC:;.868,-.4979,0;2.6938,-.3126,0;.867,-2.2479,0;3.2858,.5022,0;1.736,1.0058,0;2.6938,1.3168,0;-1.297,4.5408,0;-.4354,5.0484,0;-1.294,3.5408,0;.4381,4.5509,0;.868,1.5137,0;-.4205,3.0433,0;1.736,-.0013,0;2.2871,2.2304,0;1.7322,-3.7484,0;2.1644,4.264,0;3.0028,-1.2637,0;.0007,-2.7474,0;0,1.0058,0;.4499,3.5458,0;-3.0189,4.2285,0;-1.5707,6.3801,0;-1.8845,1.8934,0;1.9154,-1.7421,0;3.1509,4.1,0;1.7328,-2.7484,0;.2237,2.2785,0;-.4327,-.2506,0;3.6573,.8368,0;3.6574,.1676,0;1.3023,.7571,0;3.1268,1.5668,0;-1.4712,5.0095,0;-.1166,5.4336,0;-1.7868,3.6257,0;.6054,5.0221,0;1.1901,1.8961,0;-.7404,2.659,0;1.8304,2.0271,0;2.7439,2.4337,0;2.0838,2.6872,0;2.2322,-3.7487,0;1.2322,-3.7481,0;1.7319,-4.2484,0;2.2464,4.7572,0;2.0824,3.7707,0;-3.3422,4.6099,0;-1.4033,6.8513,0;-2.3764,1.8042,0;2.3718,-1.9464,0;3.4685,4.4861,0;
Duplicates	ChEBI178050
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178050.sdf